4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid

C22H18N2O4S — CID 19631523

IUPAC4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C22H18N2O4S/c25-20(24-22(29)23-18-10-6-17(7-11-18)21(26)27)16-8-12-19(13-9-16)28-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,26,27)(H2,23,24,25,29)
InChIKeyKZXIUOQCCGWDAP-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.09
Rot. Bonds6

About 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid

4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 19631523) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID19631523
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C22H18N2O4S/c25-20(24-22(29)23-18-10-6-17(7-11-18)21(26)27)16-8-12-19(13-9-16)28-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,26,27)(H2,23,24,25,29)
InChIKeyKZXIUOQCCGWDAP-UHFFFAOYSA-N
XLogP4.09
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4947562
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 22779945
N-[(3-benzamidophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17113536
N-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 1297746
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
4-phenylmethoxy-N-(pyridin-2-ylcarbamothioyl)benzamide
CID 17099472
N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 26019281
N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide
CID 22775968

Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid (CID 19631523) is 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid is O=C(O)c1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is KZXIUOQCCGWDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c25-20(24-22(29)23-18-10-6-17(7-11-18)21(26)27)16-8-12-19(13-9-16)28-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,26,27)(H2,23,24,25,29).
What are the key properties of 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid?
4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 406.46 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 19631523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).